(1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol

C15H26O3 — CID 5320306

IUPAC(1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@@](C)(O)[C@@H]1[C@H]2O
InChIInChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-/m0/s1
InChIKeyJNTOHIOAISZSEJ-SAAWNECCSA-N
MW254.37 g/mol
LogP2.10
Rot. Bonds1

About (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol

(1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol (PubChem CID 5320306) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol.

Molecular Properties

Compound Name(1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
PubChem CID5320306
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@@](C)(O)[C@@H]1[C@H]2O
InChIInChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-/m0/s1
InChIKeyJNTOHIOAISZSEJ-SAAWNECCSA-N
XLogP2.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol?
The IUPAC name of (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol (CID 5320306) is (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol.
What is the SMILES notation for (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol?
The canonical SMILES for (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol is CC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@@](C)(O)[C@@H]1[C@H]2O.
What is the InChIKey of (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol?
The InChIKey is JNTOHIOAISZSEJ-SAAWNECCSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-/m0/s1.
What are the key properties of (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol?
(1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol has a molecular weight of 254.37 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol is sourced from PubChem (CID 5320306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).